ergo
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Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals. More...
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Classes | |
struct | basis_func_index_pair_struct_1el |
Functions | |
int | get_basis_func_pair_list_1el_for_V (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, ergo_real maxCharge, basis_func_index_pair_struct_1el *result_basisFuncPairList, int resultMaxCount) |
int | get_basis_func_pair_list_simple (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, basis_func_index_pair_struct_1el *result_basisFuncPairList, int resultMaxCount) |
Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
int get_basis_func_pair_list_1el_for_V | ( | const BasisInfoStruct & | basisInfo, |
ergo_real | threshold, | ||
ergo_real | boxSize, | ||
ergo_real | maxCharge, | ||
basis_func_index_pair_struct_1el * | result_basisFuncPairList, | ||
int | resultMaxCount | ||
) |
References BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, compute_extent_for_all_basis_funcs_1el(), BoxSystem::create_box_system(), distance(), do_output(), BoxSystem::get_items_near_point(), get_product_simple_primitives(), basis_func_index_pair_struct_1el::index_1, basis_func_index_pair_struct_1el::index_2, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, box_item_struct::originalIndex, pi, POLY_PRODUCT_MAX_DISTRS, Util::TimeMeter::print(), template_blas_fabs(), and template_blas_sqrt().
Referenced by compute_gradient_of_nucl_and_trDV(), compute_V_sparse(), and compute_V_sparse_hierarchical().
int get_basis_func_pair_list_simple | ( | const BasisInfoStruct & | basisInfo, |
ergo_real | threshold, | ||
ergo_real | boxSize, | ||
basis_func_index_pair_struct_1el * | result_basisFuncPairList, | ||
int | resultMaxCount | ||
) |
References A, BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, BoxSystem::create_box_system(), distance(), do_output(), get_basis_func_extent_list(), BoxSystem::get_items_near_point(), get_largest_simple_integral(), basis_func_index_pair_struct_1el::index_1, basis_func_index_pair_struct_1el::index_2, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, Util::TimeMeter::print(), and template_blas_sqrt().
Referenced by compute_T_matrix_sparse_linear().